期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3081141
关键词
chemical potential; freezing; Monte Carlo methods; particle size; phase equilibrium
资金
- EPSRC [EP/F047800/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F047800/1] Funding Source: researchfish
We describe a simulation method for the accurate study of the equilibrium freezing properties of polydisperse fluids under the experimentally relevant condition of fixed polydispersity. The approach is based on the phase switch Monte Carlo method of Wilding and Bruce [Phys. Rev. Lett. 85, 5138 (2000)]. This we have generalized to deal with particle size polydispersity by incorporating updates which alter the diameter sigma of a particle, under the control of a distribution of chemical potential differences mu(sigma). Within the resulting isobaric semi-grand-canonical ensemble, we detail how to adapt mu(sigma) and the applied pressure such as to study coexistence, while ensuring that the ensemble averaged density distribution rho(sigma) matches a fixed functional form. Results are presented for the effects of small degrees of polydispersity on the solid-liquid transition of soft spheres.
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